[(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate

C36H55N3O8 — CID 126633385

About [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate

[(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate (PubChem CID 126633385) has the molecular formula C36H55N3O8 and a molecular weight of 657.85 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate
• PubChem CID: 126633385
• Molecular Formula: C36H55N3O8
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.40
• IUPAC Name: [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate
• SMILES: CNCCN(C)C(=O)Oc1cc2cc(c1)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)C(C)/C=C(\C)[C@H](OC(C)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2
• InChI: InChI=1S/C36H55N3O8/c1-22-13-12-14-23(2)35(41)38-29-19-28(20-30(21-29)47-36(42)39(8)16-15-37-7)33(44-10)26(5)18-31(43-9)34(45-11)25(4)17-24(3)32(22)46-27(6)40/h12-14,17,19-22,25-26,31-34,37H,15-16,18H2,1-11H3,(H,38,41)/b13-12-,23-14+,24-17+/t22-,25?,26-,31-,32+,33+,34+/m0/s1
• InChIKey: DOMWPLQRQJOKFO-XNXLEQMPSA-N
• XLogP: 5.69
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate?

The IUPAC name of [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate (CID 126633385) is [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate is CNCCN(C)C(=O)Oc1cc2cc(c1)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)C(C)/C=C(\C)[C@H](OC(C)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2.

What is the InChIKey of [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate?

The InChIKey is DOMWPLQRQJOKFO-XNXLEQMPSA-N. The full InChI is InChI=1S/C36H55N3O8/c1-22-13-12-14-23(2)35(41)38-29-19-28(20-30(21-29)47-36(42)39(8)16-15-37-7)33(44-10)26(5)18-31(43-9)34(45-11)25(4)17-24(3)32(22)46-27(6)40/h12-14,17,19-22,25-26,31-34,37H,15-16,18H2,1-11H3,(H,38,41)/b13-12-,23-14+,24-17+/t22-,25?,26-,31-,32+,33+,34+/m0/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate?

[(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate has a molecular weight of 657.85 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate is sourced from PubChem (CID 126633385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).